N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]amino]benzamide

C36H47N9O7 — CID 143583888

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]amino]benzamide

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 143583888) has the molecular formula C36H47N9O7 and a molecular weight of 717.83 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]amino]benzamide
• PubChem CID: 143583888
• Molecular Formula: C36H47N9O7
• Molecular Weight: 717.83 g/mol
• Exact Mass: 717.36
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]amino]benzamide
• SMILES: COc1ccc(Nc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(Nc3ccc(C(=O)NCCOCCOCCN)cc3)n2)cc1
• InChI: InChI=1S/C36H47N9O7/c1-48-31-13-11-30(12-14-31)42-36-44-34(40-18-22-52-26-25-51-20-16-38-32(46)27-5-3-2-4-6-27)43-35(45-36)41-29-9-7-28(8-10-29)33(47)39-17-21-50-24-23-49-19-15-37/h2-14H,15-26,37H2,1H3,(H,38,46)(H,39,47)(H3,40,41,42,43,44,45)
• InChIKey: GPAZGDKWZTYIFR-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 205.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	717.83
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]amino]benzamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]amino]benzamide (CID 143583888) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]amino]benzamide.

What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]amino]benzamide?

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]amino]benzamide is COc1ccc(Nc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(Nc3ccc(C(=O)NCCOCCOCCN)cc3)n2)cc1.

What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]amino]benzamide?

The InChIKey is GPAZGDKWZTYIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N9O7/c1-48-31-13-11-30(12-14-31)42-36-44-34(40-18-22-52-26-25-51-20-16-38-32(46)27-5-3-2-4-6-27)43-35(45-36)41-29-9-7-28(8-10-29)33(47)39-17-21-50-24-23-49-19-15-37/h2-14H,15-26,37H2,1H3,(H,38,46)(H,39,47)(H3,40,41,42,43,44,45).

What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]amino]benzamide?

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 717.83 g/mol, XLogP of 2.96, 25 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 143583888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).